ethyl (3S)-1-(benzhydrylideneamino)-3-trityloxycyclopentane-1-carboxylate

C40H37NO3 — CID 101222816

IUPACethyl (3S)-1-(benzhydrylideneamino)-3-trityloxycyclopentane-1-carboxylate
SMILESCCOC(=O)C1(N=C(c2ccccc2)c2ccccc2)CC[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C40H37NO3/c1-2-43-38(42)39(41-37(31-18-8-3-9-19-31)32-20-10-4-11-21-32)29-28-36(30-39)44-40(33-22-12-5-13-23-33,34-24-14-6-15-25-34)35-26-16-7-17-27-35/h3-27,36H,2,28-30H2,1H3/t36-,39?/m0/s1
InChIKeyQRODJBUQMSVTLK-XBNPSBKESA-N
MW579.74 g/mol
LogP8.39
Rot. Bonds10

About ethyl (3S)-1-(benzhydrylideneamino)-3-trityloxycyclopentane-1-carboxylate

ethyl (3S)-1-(benzhydrylideneamino)-3-trityloxycyclopentane-1-carboxylate (PubChem CID 101222816) has the molecular formula C40H37NO3 and a molecular weight of 579.74 g/mol. Its IUPAC name is ethyl (3S)-1-(benzhydrylideneamino)-3-trityloxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(benzhydrylideneamino)-3-trityloxycyclopentane-1-carboxylate
PubChem CID101222816
Molecular FormulaC40H37NO3
Molecular Weight579.74 g/mol
Exact Mass579.28
IUPAC Nameethyl (3S)-1-(benzhydrylideneamino)-3-trityloxycyclopentane-1-carboxylate
SMILESCCOC(=O)C1(N=C(c2ccccc2)c2ccccc2)CC[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C40H37NO3/c1-2-43-38(42)39(41-37(31-18-8-3-9-19-31)32-20-10-4-11-21-32)29-28-36(30-39)44-40(33-22-12-5-13-23-33,34-24-14-6-15-25-34)35-26-16-7-17-27-35/h3-27,36H,2,28-30H2,1H3/t36-,39?/m0/s1
InChIKeyQRODJBUQMSVTLK-XBNPSBKESA-N
XLogP8.39
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(benzhydrylideneamino)-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 10092273
diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate
CID 101202223
ethyl 4-[(benzhydrylideneamino)methyl]piperidine-4-carboxylate
CID 59322287
diethyl 3-phenylmethoxycyclopentane-1,1-dicarboxylate
CID 18970180
ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate
CID 22897627
diethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate
CID 122659959
ethyl 1-(benzylamino)-3-ethylcyclopentane-1-carboxylate
CID 64513801
ethyl 1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclopropane-1-carboxylate
CID 141084341
ethyl 1-[3-(benzhydrylideneamino)-4-pyridinyl]cyclopropane-1-carboxylate
CID 156507662
ethyl 2-ethyl-1-phenylcyclopropane-1-carboxylate
CID 13245327
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
trans-ethyl (1S,2R)-1-benzamido-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 70700365

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(benzhydrylideneamino)-3-trityloxycyclopentane-1-carboxylate?
The IUPAC name of ethyl (3S)-1-(benzhydrylideneamino)-3-trityloxycyclopentane-1-carboxylate (CID 101222816) is ethyl (3S)-1-(benzhydrylideneamino)-3-trityloxycyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(benzhydrylideneamino)-3-trityloxycyclopentane-1-carboxylate?
The canonical SMILES for ethyl (3S)-1-(benzhydrylideneamino)-3-trityloxycyclopentane-1-carboxylate is CCOC(=O)C1(N=C(c2ccccc2)c2ccccc2)CC[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of ethyl (3S)-1-(benzhydrylideneamino)-3-trityloxycyclopentane-1-carboxylate?
The InChIKey is QRODJBUQMSVTLK-XBNPSBKESA-N. The full InChI is InChI=1S/C40H37NO3/c1-2-43-38(42)39(41-37(31-18-8-3-9-19-31)32-20-10-4-11-21-32)29-28-36(30-39)44-40(33-22-12-5-13-23-33,34-24-14-6-15-25-34)35-26-16-7-17-27-35/h3-27,36H,2,28-30H2,1H3/t36-,39?/m0/s1.
What are the key properties of ethyl (3S)-1-(benzhydrylideneamino)-3-trityloxycyclopentane-1-carboxylate?
ethyl (3S)-1-(benzhydrylideneamino)-3-trityloxycyclopentane-1-carboxylate has a molecular weight of 579.74 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(benzhydrylideneamino)-3-trityloxycyclopentane-1-carboxylate is sourced from PubChem (CID 101222816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).